(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide

C17H17N3O2S — CID 40664669

IUPAC(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H17N3O2S/c1-11(16(21)18-12-7-9-13(22-2)10-8-12)23-17-19-14-5-3-4-6-15(14)20-17/h3-11H,1-2H3,(H,18,21)(H,19,20)/t11-/m0/s1
InChIKeyYCYQZZDGSHAMJU-NSHDSACASA-N
MW327.41 g/mol
LogP3.69
Rot. Bonds5

About (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide

(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide (PubChem CID 40664669) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide
PubChem CID40664669
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H17N3O2S/c1-11(16(21)18-12-7-9-13(22-2)10-8-12)23-17-19-14-5-3-4-6-15(14)20-17/h3-11H,1-2H3,(H,18,21)(H,19,20)/t11-/m0/s1
InChIKeyYCYQZZDGSHAMJU-NSHDSACASA-N
XLogP3.69
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)propanamide
CID 762694
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide
CID 7756095
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-propan-2-ylphenyl)propanamide
CID 7756121
N-(4-acetamidophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4817499
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 55546879
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
CID 18275245
4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide
CID 40720274
N-[4-(acetylsulfamoyl)phenyl]-2-(1H-benzimidazol-2-ylsulfanyl)propanamide
CID 25043673
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)propanamide
CID 7756114
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 22110231
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 42925541
(2R)-N-(4-methoxyphenyl)-2-quinolin-2-ylsulfanylpropanamide
CID 42272522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide (CID 40664669) is (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide?
The InChIKey is YCYQZZDGSHAMJU-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-11(16(21)18-12-7-9-13(22-2)10-8-12)23-17-19-14-5-3-4-6-15(14)20-17/h3-11H,1-2H3,(H,18,21)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide?
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide has a molecular weight of 327.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 40664669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).